A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys

Fan, Qinna; Wang, Chong-Yu; Yu, Tao; Du, Jun‐Ping

doi:10.1016/j.physb.2014.09.012

Cited by 18 publications

(15 citation statements)

References 83 publications

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“…Then, each model was relaxed by MD simulation with the Ni-Al-X (X = Re, Co, or W) EAM potential [13][14][15]. Finally, a cluster containing 150 atoms located at the crack tip of the Ni/Ni 3 Al interface was selected to perform the DVM calculation.…”

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Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Liu

Wang

2015

RSC Adv.

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The influence of the alloying elements Re, Co and W on the propagation of the (010) [101] Ni/Ni 3 Al interface crack has been investigated by molecular dynamics simulations and the discrete-variational method. The simulation results show that the interface crack propagates in a brittle manner at low temperature (5 K), but in ductile manner at high temperature (1273 K), both with and without the addition of alloying elements. Owing to the scientific and technological importance of superalloys, the effects of the chemical bonding behavior between the alloying element X (X = Re, Co, or W) and Ni atoms on the crack shape, crack propagation velocity, and dislocation emission were investigated. At low temperature, the alloying elements Re and W inhibit the propagation of the Ni/Ni 3 Al interface crack, while at high temperature Re, Co and W can improve the ductility of Ni-based single-crystal superalloys. Furthermore, the adhesion work of the interface, surface energy, and unstable stacking energy were calculated to understand the propagation mechanism of the Ni/Ni 3 Al interface crack because of alloying element addition. The results of this study may provide useful information for the design of Ni-based superalloys.

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Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Liu

Wang

2015

RSC Adv.

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“…The Ni -Al -X (X ¼ Re, W or Co) EAM potentials fitted the parameters obtained from first-principles calculations or from experimental results, such as lattice constants, cohesive energies, elastic constants of Ni, Al, X (X ¼ Re, W or Co) and their compounds. The Ni -Al-Re, Ni -Al -W, Ni -Al -Co EAM potentials have been applied to predict the physical properties in the respective systems and gave reasonable results [30][31][32]. In particular, the Ni-Al-Re, Ni-Al-W and Ni-Al-Co EAM potentials have been applied to study the systems containing dislocations or/and cracks [6,23,24,30,33] in the Ni-based superalloys.…”

Section: Models and Simulation Detailsmentioning

confidence: 99%

“…The MD simulation within the framework of embedded atom method (EAM) [28,29] is adopted. For the study of dislocation emission at the crack tip in systems containing Re, W or Co, we use the Ni -Al -Re [30], Ni -Al -W [31], Ni -Al-Co [32] ternary EAM potentials in our research. The Ni -Al -X (X ¼ Re, W or Co) EAM potentials fitted the parameters obtained from first-principles calculations or from experimental results, such as lattice constants, cohesive energies, elastic constants of Ni, Al, X (X ¼ Re, W or Co) and their compounds.…”

Section: Models and Simulation Detailsmentioning

confidence: 99%

“…across the inclined (1 1 1) slip plane in the saddle state when dislocation passes by and the corresponding initial state models are also selected for comparison. The models each containing 171 atoms were relaxed by MD simulation with the Ni-Al-X (X ¼ Re, W or Co) EAM potential[30][31][32] mentioned above. Then they are selected to perform the DVM calculations and the results for the IE are given in figure12.…”

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Effects of Re, W and Co on dislocation nucleation at the crack tip in the γ -phase of Ni-based single-crystal superalloys by atomistic simulation

Wang

2019

R. Soc. open sci.

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The effects of Re, W and Co on dislocation nucleation at the crack tip in Ni have been studied by the molecular dynamics method. The results show that the activation energy of dislocation nucleation is lowered by the addition of Re, W and Co; moreover, the activation energy decreases when the alloying element increases from 1 at.% to 2 at.%. The energy landscapes of the atoms are studied to elucidate these effects. Quantification analyses of the bonding strength between Ni and X (X = Re, W or Co) reveal that strong bonding between Ni and X (X = Re, W or Co) in the dislocation nucleation process can suppress the cleavage process and enhance the ability of dislocation nucleation. The surface energy and unstable stacking fault energy are also calculated to understand the alloying effects on the dislocation nucleation process. The results imply that interaction between alloying elements and Ni atoms plays a role in promoting the dislocation nucleation process at the crack tip. The ability of Re, W and Co in improving the ductility of the Ni crack system is in the order W > Re > Co. The results could provide useful information in the design of Ni-based superalloys.

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“…В работе [25] [61] рассматриваются термодинамические и физические свойства сплавов FeAl и Fe3Al. Такие сплавы привлекли большое внимание благодаря сочетанию низкой плотности и относительно высокой прочности, низкой стоимости и хорошей стойкости к окислению и коррозии.…”

Section: обзор потенциалов для многокомпонентных системunclassified

Models of Molecular Dynamics: A Review of Eam-Potentials. Part 2. Potentials for Multi-Component Systems

2018

PNRPU MB

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В статье представлена вторая часть обзора современных подходов и работ, посвященных построению потенциалов межатомного взаимодействия с использованием методологии погруженного атома (EAM-потенциалы). Эта часть обзора посвящена одной из наиболее остро стоящих проблем в молекулярной динамике-вопросам построения потенциалов, которые были бы пригодны для описания структуры и физико-механических свойств многокомпонентных (в первую очередь-бинарных и тернарных) материалов. Отмечены первые работы, в которых предлагались подходы к построению функций перекрестного взаимодействия для сплавов никеля и меди-как с использованием методологии EAM, так и несколько отличающийся по процедуре построения потенциал типа Финисса-Синклера. Рассматриваются работы, в которых производится сопоставление различных подходов к построению потенциалов, а также к процедуре идентификации их параметров на примере одних и тех же многокомпонентных систем (типа Al-Ni или Cu-Au). Кроме того, особый интерес представляют некоторые тернарные системы, например Fe-Ni-Cr, W-H-He или U-Mo-Xe, которые являются ключевыми для материалов атомной энергетики и которые в последние годы активно изучаются как возможные материалы для использования в термоядерных ректорах. Приведены примеры работ, в которых предлагаются и исследуются потенциалы для описания многокомпонентных систем, пригодных для использования в аэрокосмической промышленности и изготовленных прежде всего на основе никеля. Рассмотрены результаты исследований различных интерметаллических соединений, отмечены работы, в которых при помощи построенного EAM потенциала удалось количественно точно описать фазовые диаграммы соединений и вычислить характеристики фазовых переходов.

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A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys

Cited by 18 publications

References 83 publications

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Effects of Re, W and Co on dislocation nucleation at the crack tip in the γ -phase of Ni-based single-crystal superalloys by atomistic simulation

Models of Molecular Dynamics: A Review of Eam-Potentials. Part 2. Potentials for Multi-Component Systems

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A ternary Ni–Al–W EAM potential for Ni-based single crystal superalloys

Cited by 18 publications

References 83 publications

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni3Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni3Al interface crack

Effects of Re, W and Co on dislocation nucleation at the crack tip in the γ -phase of Ni-based single-crystal superalloys by atomistic simulation

Models of Molecular Dynamics: A Review of Eam-Potentials. Part 2. Potentials for Multi-Component Systems

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Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack

Influence of the alloying elements Re, Co and W on the propagation of the Ni/Ni₃Al interface crack